Integration of multiscale simulations and machine learning for predicting dendritic microstructures in solidification of alloys

IF 8.3 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY
Sepideh Kavousi, Mohsen Asle Zaeem
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Abstract

This study presents an integration of machine learning (ML) with a multiscale computational framework to predict primary dendrite arm spacing (PDAS) during alloy solidification. Analytical models, such as Hunt (HT) and Kurz-Fisher (KF), provide the basis for developing parametric and non-parametric ML models that capture the influence of processing conditions and material properties on PDAS. The training and testing dataset is generated from high-throughput phase-field simulations across various alloy systems, incorporating material properties calculated via molecular dynamics. While non-parametric models, such as decision trees, random forests, and gradient boosting decision trees, perform well in training, they encounter overfitting challenges due to the limited size of the computational dataset. In contrast, parametric models, including linear, ridge, and lasso regression, successfully capture key PDAS features, producing predictions that align closely with experimental data. Overall, parametric ML-based models show a stronger dependence on pulling velocity, temperature gradient, and material properties compared to the HT and KF models, offering a more accurate tool for predicting PDAS and optimizing alloy solidification processes.

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来源期刊
Acta Materialia
Acta Materialia 工程技术-材料科学:综合
CiteScore
16.10
自引率
8.50%
发文量
801
审稿时长
53 days
期刊介绍: Acta Materialia serves as a platform for publishing full-length, original papers and commissioned overviews that contribute to a profound understanding of the correlation between the processing, structure, and properties of inorganic materials. The journal seeks papers with high impact potential or those that significantly propel the field forward. The scope includes the atomic and molecular arrangements, chemical and electronic structures, and microstructure of materials, focusing on their mechanical or functional behavior across all length scales, including nanostructures.
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